Browsing by Title
Showing results 47794 to 47813 of 62969
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Jan-2018 | R | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d) | -650.403651087; Eh | ||||
27-Mar-2023 | R | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -8390.90206863; Eh | ||||
4-Sep-2023 | R1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -908.823279197; Eh | ||||
1-Apr-2022 | r1 | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) GENECP | -231.567089343; Eh | ||||
7-Jul-2020 | R1s | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -9672.05337563; Eh | ||||
7-Jul-2020 | R1t | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -9672.05725859; Eh | ||||
7-Jul-2020 | R2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GENECP | -347.732015551; Eh | ||||
4-Sep-2023 | R2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -908.828877823; Eh | ||||
1-Apr-2022 | r2 | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) GENECP | -409.451976868; Eh | ||||
4-Sep-2023 | R3 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -908.826320590; Eh | ||||
4-Sep-2023 | R4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -908.820495275; Eh | ||||
4-Sep-2023 | R5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -908.875780935; Eh | ||||
27-Mar-2023 | R_Int1 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -8820.52502340; Eh | ||||
29-Jan-2018 | R_nap | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d) | -803.930713522; Eh | ||||
23-Sep-2022 | /R_PhBpin C6F5-PhBpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* GEN | -981.814226552; Eh | ||||
23-Sep-2022 | /R_PhBpin mCF3-PhBpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* GEN | -822.725002500; Eh | ||||
23-Sep-2022 | /R_PhBpin mCl-PhBpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* GEN | -945.282502205; Eh | ||||
23-Sep-2022 | /R_PhBpin mCN-PhBpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* GEN | -577.932883571; Eh | ||||
23-Sep-2022 | /R_PhBpin mCOMe-PhBpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* GEN | -638.342080419; Eh | ||||
23-Sep-2022 | /R_PhBpin mF-PhBpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* GEN | -584.919083243; Eh |